2,5-dimethyl-2-pyridin-2-yl-3H-1,3-benzothiazole

C14H14N2S — CID 3006731

IUPAC2,5-dimethyl-2-pyridin-2-yl-3H-1,3-benzothiazole
SMILESCc1ccc2c(c1)NC(C)(c1ccccn1)S2
InChIInChI=1S/C14H14N2S/c1-10-6-7-12-11(9-10)16-14(2,17-12)13-5-3-4-8-15-13/h3-9,16H,1-2H3
InChIKeyLRLXKLZESQENAG-UHFFFAOYSA-N
MW242.35 g/mol
LogP3.78
Rot. Bonds1

About 2,5-dimethyl-2-pyridin-2-yl-3H-1,3-benzothiazole

2,5-dimethyl-2-pyridin-2-yl-3H-1,3-benzothiazole (PubChem CID 3006731) has the molecular formula C14H14N2S and a molecular weight of 242.35 g/mol. Its IUPAC name is 2,5-dimethyl-2-pyridin-2-yl-3H-1,3-benzothiazole.

Molecular Properties

Compound Name2,5-dimethyl-2-pyridin-2-yl-3H-1,3-benzothiazole
PubChem CID3006731
Molecular FormulaC14H14N2S
Molecular Weight242.35 g/mol
Exact Mass242.09
IUPAC Name2,5-dimethyl-2-pyridin-2-yl-3H-1,3-benzothiazole
SMILESCc1ccc2c(c1)NC(C)(c1ccccn1)S2
InChIInChI=1S/C14H14N2S/c1-10-6-7-12-11(9-10)16-14(2,17-12)13-5-3-4-8-15-13/h3-9,16H,1-2H3
InChIKeyLRLXKLZESQENAG-UHFFFAOYSA-N
XLogP3.78
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.35
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(Z)-(3,5-dimethyl-1,3-benzothiazol-2(3H)-ylidene)methyl]-1-ethylpyridinium
CID 24761605
(2Z)-3-methyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole
CID 24761363
6-[(4-Methylphenyl)thio]pyridin-3-amine
CID 2800121
1-methyl-2-[(Z)-(3-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]pyridinium
CID 24761362
2-(4-Methylphenyl)sulfanylpyridin-3-amine
CID 902017
2-[(Z)-(3,5-dimethyl-1,3-benzothiazol-2(3H)-ylidene)methyl]-1-(2-hydroxyethyl)pyridinium
CID 24761507
2-[(Z)-(3,5-dimethyl-1,3-benzothiazol-2(3H)-ylidene)methyl]-1-methylpyridinium
CID 6010442
6-pyridin-4-yl-3H-1,3-benzothiazol-2-one
CID 11064194
(2Z)-3,5-dimethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide
CID 24761361
2-[(1-Butylpyridin-1-ium-2-yl)methylidene]-3-ethyl-1,3-benzothiazole
CID 54587964
2-[(1-Methylpyridin-1-ium-4-yl)methylidene]-3-prop-2-enyl-1,3-benzothiazole
CID 54587965
6-[(2-Methylphenyl)sulfanyl]-3-pyridinylamine
CID 901270

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-2-pyridin-2-yl-3H-1,3-benzothiazole?
The IUPAC name of 2,5-dimethyl-2-pyridin-2-yl-3H-1,3-benzothiazole (CID 3006731) is 2,5-dimethyl-2-pyridin-2-yl-3H-1,3-benzothiazole.
What is the SMILES notation for 2,5-dimethyl-2-pyridin-2-yl-3H-1,3-benzothiazole?
The canonical SMILES for 2,5-dimethyl-2-pyridin-2-yl-3H-1,3-benzothiazole is Cc1ccc2c(c1)NC(C)(c1ccccn1)S2.
What is the InChIKey of 2,5-dimethyl-2-pyridin-2-yl-3H-1,3-benzothiazole?
The InChIKey is LRLXKLZESQENAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2S/c1-10-6-7-12-11(9-10)16-14(2,17-12)13-5-3-4-8-15-13/h3-9,16H,1-2H3.
What are the key properties of 2,5-dimethyl-2-pyridin-2-yl-3H-1,3-benzothiazole?
2,5-dimethyl-2-pyridin-2-yl-3H-1,3-benzothiazole has a molecular weight of 242.35 g/mol, XLogP of 3.78, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-2-pyridin-2-yl-3H-1,3-benzothiazole is sourced from PubChem (CID 3006731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).